School of Environmental and Safety Engineering, North University of China, Taiyuan, 030051, Shanxi, China.
New Technology Applications Institute of Shijiazhuang, Shijiazhuang, 050000, Hebei, China.
J Mol Model. 2019 Dec 13;26(1):8. doi: 10.1007/s00894-019-4265-3.
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20)/1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX) cocrystal is widely concerned due to its high safety and low sensitivity. A CL-20/HMX-solution interface model was constructed to investigate the effect of solvent mixture on cocrystal morphology. The interface models of different solvent mixtures were simulated by molecular dynamics (MD) and quantum chemistry (QC) methods at room temperature. The analyses of binding energy show that CL-20 and HMX molecules are easier to be adsorbed on the cocrystal surface in the presence of solvent mixture dimethyl sulfoxide (DMSO)/acetonitrile (ACN). Mass density distribution and diffusion coefficient analyses demonstrated that the growth of CL-20/HMX cocrystal will be freer in DMSO/ACN. Cooperativity effect analysis shows that the CL-20 binding to HMX is tighter in the presence of DMSO/ACN and the system is more stable. Our findings may provide some guidelines for preparing cocrystal in solvent mixture. Graphical abstract.
2,4,6,8,10,12-六硝-2,4,6,8,10,12-六氮杂三亚苯（CL-20）/1,3,5,7-四硝-1,3,5,7-四氮杂环辛烷（HMX）共晶因其高安全性和低敏感性而备受关注。构建了 CL-20/HMX 溶液界面模型，以研究溶剂混合物对共晶形态的影响。采用分子动力学（MD）和量子化学（QC）方法，在室温下对不同溶剂混合物的界面模型进行了模拟。结合能分析表明，在溶剂混合物二甲基亚砜（DMSO）/乙腈（ACN）存在的情况下，CL-20 和 HMX 分子更容易被吸附在共晶表面。质量密度分布和扩散系数分析表明，在 DMSO/ACN 中，CL-20/HMX 共晶的生长将更加自由。协同效应分析表明，在 DMSO/ACN 存在下，CL-20 与 HMX 的结合更紧密，体系更稳定。我们的研究结果可能为在溶剂混合物中制备共晶提供一些指导。
